Structural, electronic and magnetic properties of C atom doped AlN nanoribbons

First-principles calculations are performed to study the structural, electronic and magnetic properties of pure and C atom doped AlN nanoribbons with both zigzag edge (ZAlNNR) and armchair edge (AAlNNR). With the substitution of one N (Al) atom by a single C atom, a local expansion (a local contraction) takes place, and the C atom is preferred to substituting an edge N or Al atom in 7-ZAlNNR or 7-AAlNNR. Furthermore, by substituting C atom at different positions, the systems may turn into magnetic semiconductors or show a metallic character, which may open a way to design magnetic nanodevices based on AlNNR.